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<p>You can (for tests) put the iqtlsave parameter to zero in
case.in2</p>
<p>But check the band ranges after scf and also if there are any
signs of ghostbands.</p>
<p><br>
</p>
<p>Presumably you have such a large Li-Li interaction that the 1s
state disperses a lot.</p>
<p><br>
</p>
<p>PS: I very much doubt that your structure is very clever. Also a
single layer can give a hexagonal cell and must give you the
graphene characteristics. At least, in wien2k it does.<br>
</p>
<p>At the moment you simulate a single layer graphene + a single
layer graphene+Li. So you have "2 systems" in one calculation ???<br>
</p>
<div class="moz-cite-prefix">Am 04.04.2022 um 01:26 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+o5PcFKxtkSYaNnNrXuGLeyhXZJdUdWGL0EOHCauJH8EA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I want to simulate lithiation in
Graphene. I have adopted a structure for lithiation in
Graphene & the structure is attached in this email. I got
the following error;</div>
<div>'LAPW2' - semicore band-ranges too large, ghostbands ?</div>
<div><br>
</div>
<div>The C-C distance is 1.42 A and Li-C distance is 1.84 A
& both are feasible.</div>
<div><br>
</div>
<div>Any response is eagerly awaited. </div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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